CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186690 (2528560)

Formula C₁₈H₂₁N₃O₂

MW 311.38

InChIKey MLNDJEMNBXPEPX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 3.4972

PSA 59.91

MR 91.6072

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.94525

PM7_Total_Energy_ev -3642.67303

PM7_Electronic_Energy_ev -28435.378

PM7_Dipole_Debye 4.01513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev -0.28

PM7_COSMO_Area_square_ang 333.8

PM7_COSMO_Volue_cubic_ang 383.63

PM7_Electron_Affinity_ev 0.28

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 8.574

PM7_Global_Hardness_ev 4.287

PM7_Global_Softness_ev 0.2332633543270352

PM7_Chemical_Potential_ev -4.567

PM7_Electronigativity_ev 4.567

PM7_Back_Donation_Energy_ev -1.07175

PM7_Electrophilicity_ev 2.43264392348962

OPENEYE_Name 1-[5-[1-(2-methoxyethyl)benzimidazol-2-yl]-2,4-dimethyl-1~{H}-pyrrol-3-yl]ethanone

SMILES c1ccc2c(c1)nc(n2CCOC)c3c(c(c([nH]3)C)C(=O)C)C

Canonical_SMILES COCCn1c(nc2c1cccc2)c1[nH]c(c(c1C)C(=O)C)C

InChI 1/C18H21N3O2/c1-11-16(13(3)22)12(2)19-17(11)18-20-14-7-5-6-8-15(14)21(18)9-10-23-4/h5-8,19H,9-10H2,1-4H3

InChI_3D 1S/C18H21N3O2/c1-11-16(13(3)22)12(2)19-17(11)18-20-14-7-5-6-8-15(14)21(18)9-10-23-4/h5-8,19H,9-10H2,1-4H3

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,17,18,6,10,12,7,8,5,9,11,20,19,21,22,23/rA:44nCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d6;d5;s9;s5;s6;s10;s12;;;s17;s7d11;s9s10;s8s11s17;d12;s16s18;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;5.8283,.0008,0;4.8754,-.3074,0;1.736,-.0013,0;1.736,1.0058,0;4.2858,.5023,0;5.827,1.0007,0;3.2858,.5022,0;6.6373,-.587,0;4.3344,-1.9717,0;6.637,1.5871,0;7.5508,-.1803,0;3.93,5.121,0;3.0029,2.2678,0;3.3119,3.2189,0;2.6938,-.3126,0;4.8771,1.3144,0;2.6938,1.3168,0;6.5327,-1.5815,0;3.621,4.1699,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;3.8589,-1.8171,0;4.8099,-2.1262,0;4.1798,-2.4472,0;6.9302,1.1821,0;6.3439,1.9921,0;7.0421,1.8803,0;7.7542,-.6371,0;7.3475,.2765,0;8.0076,.0231,0;4.4055,4.9665,0;3.4545,5.2755,0;4.0845,5.5965,0;3.4784,2.1133,0;2.5273,2.4224,0;3.7874,3.0644,0;2.8364,3.3734,0;4.7239,1.7904,0;

Duplicates CHEMBL5186690

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186690.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186690.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186690.sdf

Formula	C₁₈H₂₁N₃O₂
MW	311.38
InChIKey	MLNDJEMNBXPEPX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	3.4972
PSA	59.91
MR	91.6072
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.94525
PM7_Total_Energy_ev	-3642.67303
PM7_Electronic_Energy_ev	-28435.378
PM7_Dipole_Debye	4.01513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	-0.28
PM7_COSMO_Area_square_ang	333.8
PM7_COSMO_Volue_cubic_ang	383.63
PM7_Electron_Affinity_ev	0.28
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	8.574
PM7_Global_Hardness_ev	4.287
PM7_Global_Softness_ev	0.2332633543270352
PM7_Chemical_Potential_ev	-4.567
PM7_Electronigativity_ev	4.567
PM7_Back_Donation_Energy_ev	-1.07175
PM7_Electrophilicity_ev	2.43264392348962
OPENEYE_Name	1-[5-[1-(2-methoxyethyl)benzimidazol-2-yl]-2,4-dimethyl-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1ccc2c(c1)nc(n2CCOC)c3c(c(c([nH]3)C)C(=O)C)C
Canonical_SMILES	COCCn1c(nc2c1cccc2)c1[nH]c(c(c1C)C(=O)C)C
InChI	1/C18H21N3O2/c1-11-16(13(3)22)12(2)19-17(11)18-20-14-7-5-6-8-15(14)21(18)9-10-23-4/h5-8,19H,9-10H2,1-4H3
InChI_3D	1S/C18H21N3O2/c1-11-16(13(3)22)12(2)19-17(11)18-20-14-7-5-6-8-15(14)21(18)9-10-23-4/h5-8,19H,9-10H2,1-4H3
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,17,18,6,10,12,7,8,5,9,11,20,19,21,22,23/rA:44nCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d6;d5;s9;s5;s6;s10;s12;;;s17;s7d11;s9s10;s8s11s17;d12;s16s18;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;5.8283,.0008,0;4.8754,-.3074,0;1.736,-.0013,0;1.736,1.0058,0;4.2858,.5023,0;5.827,1.0007,0;3.2858,.5022,0;6.6373,-.587,0;4.3344,-1.9717,0;6.637,1.5871,0;7.5508,-.1803,0;3.93,5.121,0;3.0029,2.2678,0;3.3119,3.2189,0;2.6938,-.3126,0;4.8771,1.3144,0;2.6938,1.3168,0;6.5327,-1.5815,0;3.621,4.1699,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;3.8589,-1.8171,0;4.8099,-2.1262,0;4.1798,-2.4472,0;6.9302,1.1821,0;6.3439,1.9921,0;7.0421,1.8803,0;7.7542,-.6371,0;7.3475,.2765,0;8.0076,.0231,0;4.4055,4.9665,0;3.4545,5.2755,0;4.0845,5.5965,0;3.4784,2.1133,0;2.5273,2.4224,0;3.7874,3.0644,0;2.8364,3.3734,0;4.7239,1.7904,0;
Duplicates	CHEMBL5186690
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186690.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186690.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186690.sdf